4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide

C30H36N4O4 — CID 40872607

IUPAC4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)N[C@H](C)CCCC(C)C)cc2)C(=O)[C@]31C
InChIInChI=1S/C30H36N4O4/c1-18(2)7-6-8-19(3)31-27(35)20-9-11-21(12-10-20)34-28(36)30(4)26-23(15-16-33(30)29(34)37)24-17-22(38-5)13-14-25(24)32-26/h9-14,17-19,32H,6-8,15-16H2,1-5H3,(H,31,35)/t19-,30+/m1/s1
InChIKeyDNDFLZUSGWCCMK-QTEAWJPNSA-N
MW516.64 g/mol
LogP5.36
Rot. Bonds8

About 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide

4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide (PubChem CID 40872607) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
PubChem CID40872607
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)N[C@H](C)CCCC(C)C)cc2)C(=O)[C@]31C
InChIInChI=1S/C30H36N4O4/c1-18(2)7-6-8-19(3)31-27(35)20-9-11-21(12-10-20)34-28(36)30(4)26-23(15-16-33(30)29(34)37)24-17-22(38-5)13-14-25(24)32-26/h9-14,17-19,32H,6-8,15-16H2,1-5H3,(H,31,35)/t19-,30+/m1/s1
InChIKeyDNDFLZUSGWCCMK-QTEAWJPNSA-N
XLogP5.36
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide?
The IUPAC name of 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide (CID 40872607) is 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide.
What is the SMILES notation for 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide?
The canonical SMILES for 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)N[C@H](C)CCCC(C)C)cc2)C(=O)[C@]31C.
What is the InChIKey of 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide?
The InChIKey is DNDFLZUSGWCCMK-QTEAWJPNSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-18(2)7-6-8-19(3)31-27(35)20-9-11-21(12-10-20)34-28(36)30(4)26-23(15-16-33(30)29(34)37)24-17-22(38-5)13-14-25(24)32-26/h9-14,17-19,32H,6-8,15-16H2,1-5H3,(H,31,35)/t19-,30+/m1/s1.
What are the key properties of 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide?
4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide has a molecular weight of 516.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide is sourced from PubChem (CID 40872607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).